CID 171990416

Anabaenopeptin 856

Structural Information

Molecular Formula
C46H61N7O9
SMILES
C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CCC2=CC=CC=C2)C(C)C)NC(=O)N(C)[C@@H](CCC3=CC=C(C=C3)O)C(=O)O)CC4=CC=CC=C4
InChI
InChI=1S/C46H61N7O9/c1-29(2)39-43(58)48-36(25-21-31-14-8-6-9-15-31)44(59)52(4)30(3)40(55)49-37(28-33-16-10-7-11-17-33)41(56)47-27-13-12-18-35(42(57)51-39)50-46(62)53(5)38(45(60)61)26-22-32-19-23-34(54)24-20-32/h6-11,14-17,19-20,23-24,29-30,35-39,54H,12-13,18,21-22,25-28H2,1-5H3,(H,47,56)(H,48,58)(H,49,55)(H,50,62)(H,51,57)(H,60,61)/t30-,35+,36-,37-,38-,39-/m0/s1
InChIKey
ROKPJWJWDNSONA-MJGFITRQSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoyl-methylamino]-4-(4-hydroxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

855.45306 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.46034 291.8
[M+Na]+ 878.44228 296.5
[M-H]- 854.44578 285.0
[M+NH4]+ 873.48688 290.5
[M+K]+ 894.41622 273.0
[M+H-H2O]+ 838.45032 258.7
[M+HCOO]- 900.45126 291.0
[M+CH3COO]- 914.46691 293.5
[M+Na-2H]- 876.42773 303.1
[M]+ 855.45251 312.1
[M]- 855.45361 312.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.